(R)-EF-1520   Click here for help

GtoPdb Ligand ID: 6512

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 105.98
Molecular weight 414.14
XLogP 3.87
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CN(C1CCCc2c1c(O)no2)CCC=C(c1sccc1C)c1sccc1C
Isomeric SMILES CN([C@@H]1CCCc2c1c(O)no2)CCC=C(c1sccc1C)c1sccc1C
InChI InChI=1S/C22H26N2O2S2/c1-14-9-12-27-20(14)16(21-15(2)10-13-28-21)6-5-11-24(3)17-7-4-8-18-19(17)22(25)23-26-18/h6,9-10,12-13,17H,4-5,7-8,11H2,1-3H3,(H,23,25)/t17-/m1/s1
InChI Key CUESOMOCKVRNIW-QGZVFWFLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4R)-4-{[4,4-bis(3-methylthiophen-2-yl)but-3-en-1-yl](methyl)amino}-4,5,6,7-tetrahydro-1,2-benzoxazol-3-ol
Database Links Click here for help
ChEMBL Ligand CHEMBL1628533
GtoPdb PubChem SID 178103126
PubChem CID 53321930
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